QM/MM - Quantum Mechanics/Molecular Mechanics
Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces
Authors: George L. Barnes, Kelsey Young, Li Yang, and William L. Hase
Publication year: 2011
Journal / Book title: JOURNAL OF CHEMICAL PHYSICS
Excerpts from the article:
![rm1 diglycine collisions qm/mm](/sites/default/files/2021-07/excerpt-diglycine-collisions.png)
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![rm1 diglycine collisions qm/mm](/sites/default/files/2021-07/excerpt-diglycine-collisions1.png)
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![rm1 diglycine collisions qm/mm](/sites/default/files/2021-07/excerpt-diglycine-collisions2.png)
Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective
Authors: Gustavo de M. Seabra, Ross C. Walker and Adrian E. Roitberg
Publication year: 2009
Journal / Book title: J. Phys. Chem. A
Excerpts from the article:
![Thermodynamics Perspective](/sites/default/files/2021-07/excerpt1-qmmm.png)
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![Thermodynamics Perspective](/sites/default/files/2021-07/excerpt2-qmmm.png)
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![Thermodynamics Perspective](/sites/default/files/2021-07/excerpt3-qmmm.png)
Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface
Author(s): George L. Barnes, William L. Hase.
Publication year: 2009
Journal / Book title: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Excerpts from the article:
![qm-mm fragmentaion dynamics](/sites/default/files/2021-07/excerpt5-qmmm.png)
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![qm-mm fragmentaion dynamics](/sites/default/files/2021-07/excerpt4-qmmm.png)
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Authors: Victor M.Anisimov, Vladislav L. Bugaenko, Claudio N. Cavasotto
Publication year: 2009
Journal / Book title: CHEMPHYSCHEM
Excerpts from the article:
![qm-mm aqueous mechanical dynamics](/sites/default/files/2021-07/excerpt-qmmm-aqueous.png)
Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study
Authors: Mahmoud A. A. Ibrahim
Publication year: 2011
Journal / Book title: Journal of Chemical Information and Modeling
Excerpt from the article:
![rm1 qm-mm halogen bonding](/sites/default/files/2021-07/excerpt-halogen-bonding.png)
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![rm1 qm-mm halogen bonding](/sites/default/files/2021-07/excerpt-halogen-bonding2.png)
Molecular Dynamics Simulations and QM/MM Studies of the Reactivation by 2-PAM of Tabun Inhibited Human Acethylcolinesterase
Authors: Arlan da Silva Gonçalves, Tanos C. C. França, José D. Figueroa-Villar, and Pedro G. Pascutti
Publication year: 2011
Journal / Book title: J. Braz. Chem. Soc.
Excerpts from the article:
![rm1 qm-mm molecular dynamics acethylcolinesterase](/sites/default/files/2021-07/excerpt-acethylcolinesterase1.png)
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![rm1 qm-mm molecular dynamics acethylcolinesterase](/sites/default/files/2021-07/excerpt-acethylcolinesterase2.png)
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![rm1 qm-mm molecular dynamics acethylcolinesterase](/sites/default/files/2021-07/excerpt-acethylcolinesterase3.png)
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![rm1 qm-mm molecular dynamics acethylcolinesterase](/sites/default/files/2021-07/excerpt-acethylcolinesterase4.png)
Conformational Changes of trans-1,2-Dichlorocyclohexane Adsorbed in Zeolites Studied by FT-Raman Spectroscopy and Molecular QM/MM Simulations
Authors: Andrei Buin, Jianrong Ma, Yining Huang, Styliani Consta, and Zhang Hui
Publication year: 2012
Journal / Book title: The Journal of Physical Chemistry C
Excerpt from the article:
![rm1 zeolites qm/mm](/sites/default/files/2021-07/excerpt-zeolites.png)